[Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RR
기본 정보
- 표준 SMILES
CC=C1N=C(O)CC[C@H](C(=O)O)N=C(O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC(C)=O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)C[C@H](C(=O)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)CN=C1O- InChIKey
KSYULEJYRAZDKO-DKIRLTFKSA-N- 분자식
- C48H71N13O13
- 평균 분자량
- 1,038.2 g/mol
- 단동위원소 질량
- 1,037.52942933
개요
[Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RR is a peptide.
이름 및 식별자
- 우선 이름
- [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RR
- IUPAC
- (8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
이름 및 동의어
[Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RR(Gly1,D-Asp3,ADMAdda5,Dhb7)MC-RR(8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid(8S,11R,15S,18S,19S,22R)-18-((1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-8,15-bis(3-(diaminomethylideneamino)propyl)-2-ethylidene-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid(8S,11R,15S,18S,19S,22R)-18-((3E,5S,6S)-6-(Acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-8,15-bis(3-carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-19-methyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate(8S,11R,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(Acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-8,15-bis(3-carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-19-methyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylateRefChem:70101CHEBI:213949NS00114556
물성
구조 계산 물성
- XLogP
- -1.1
- 극성 표면적
- 433 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 74
- 형식 전하
- 0
- 복잡도
- 2,150
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